N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-methoxyphenyl)sulfanyl-N-(2-methylpropyl)acetamide

C21H30N4O4S — CID 32995085

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-methoxyphenyl)sulfanyl-N-(2-methylpropyl)acetamide
SMILESCOc1ccc(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H30N4O4S/c1-13(2)10-24(17(26)12-30-16-8-6-15(29-5)7-9-16)18-19(22)25(11-14(3)4)21(28)23-20(18)27/h6-9,13-14H,10-12,22H2,1-5H3,(H,23,27,28)
InChIKeyLCAFVVXNYLGIDQ-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.56
Rot. Bonds9

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-methoxyphenyl)sulfanyl-N-(2-methylpropyl)acetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-methoxyphenyl)sulfanyl-N-(2-methylpropyl)acetamide (PubChem CID 32995085) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-methoxyphenyl)sulfanyl-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-methoxyphenyl)sulfanyl-N-(2-methylpropyl)acetamide
PubChem CID32995085
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-methoxyphenyl)sulfanyl-N-(2-methylpropyl)acetamide
SMILESCOc1ccc(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H30N4O4S/c1-13(2)10-24(17(26)12-30-16-8-6-15(29-5)7-9-16)18-19(22)25(11-14(3)4)21(28)23-20(18)27/h6-9,13-14H,10-12,22H2,1-5H3,(H,23,27,28)
InChIKeyLCAFVVXNYLGIDQ-UHFFFAOYSA-N
XLogP2.56
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-methyl-N-(2-methylpropyl)butanamide
CID 31288285
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-methoxyphenyl)sulfanyl-N-(2-methylpropyl)propanamide
CID 55525317
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-3-phenylpropanamide
CID 2558690
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 27204217
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 2684449
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzamide
CID 29299004
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide
CID 30724872
[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 42974573
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide
CID 29298893
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 30996929
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 26183585
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azepan-1-ium-1-yl)-N-(2-methylpropyl)acetamide
CID 2406568

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-methoxyphenyl)sulfanyl-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-methoxyphenyl)sulfanyl-N-(2-methylpropyl)acetamide (CID 32995085) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-methoxyphenyl)sulfanyl-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-methoxyphenyl)sulfanyl-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-methoxyphenyl)sulfanyl-N-(2-methylpropyl)acetamide is COc1ccc(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-methoxyphenyl)sulfanyl-N-(2-methylpropyl)acetamide?
The InChIKey is LCAFVVXNYLGIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-13(2)10-24(17(26)12-30-16-8-6-15(29-5)7-9-16)18-19(22)25(11-14(3)4)21(28)23-20(18)27/h6-9,13-14H,10-12,22H2,1-5H3,(H,23,27,28).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-methoxyphenyl)sulfanyl-N-(2-methylpropyl)acetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-methoxyphenyl)sulfanyl-N-(2-methylpropyl)acetamide has a molecular weight of 434.56 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-methoxyphenyl)sulfanyl-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 32995085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).